CID 127272

99260-67-0

Structural Information

Molecular Formula
C43H48O16
SMILES
CC1C(CCC(O1)OC2(CC(=O)C3(C4=C(C=CC3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)O)C)OC9C=CC(=O)C(O9)C
InChI
InChI=1S/C43H48O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-8,10,12-13,18-21,27-30,32-33,39-40,47,50-51H,9,11,14-17H2,1-5H3
InChIKey
WUQKUPKWGZHYBN-UHFFFAOYSA-N
Compound name
9-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-4a,8,12b-trihydroxy-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

820.29425 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.30153 277.4
[M+Na]+ 843.28347 274.7
[M+NH4]+ 838.32807 275.8
[M+K]+ 859.25741 285.5
[M-H]- 819.28697 270.7
[M+Na-2H]- 841.26892 297.0
[M]+ 820.29370 274.5
[M]- 820.29480 274.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe